Compound ID	CDAMM00126
Common name	2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
IUPAC name	2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Molecular formula	C₁₉H₂₂O₄

Experimental data

Retention time	54.88
Adduct	[M+H]+
Actual mz	315.158
Theoretical mz	315.159
Error	2.47
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1883

Identifiers and class information

Inchi key	JCDLLLXYAICSQV-UHFFFAOYNA-N
Smiles	CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0130287
KNApSAcK ID	C00002475
FooDB ID
DrugBank ID	DB02205
ChEBI ID	CHEBI:5640
Pubchem Compound ID	119066
PlantCyc ID
UNPD ID	UNPD100594
Coconut ID	CNP0210737
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	314.38
Computed dipole moment(dipole)	6.139
Total solvent accessible surface area (SASA)	588.8
Hydrophobic component of SASA (FOSA)	370.944
Hydrophilic component of SASA (FISA)	77.351
Pie component of the SASA (PISA)	140.505
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1047.44
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0359748
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0067935
Globularity descriptor (glob)	0.847128
Predicted polarizability in cubic angstroms (QPpolrz)	34.538
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.714
Predicted octanol/gas partition coefficient (QPlogPoct)	15.002
Predicted water/gas partition coefficient (QPlogPw)	7.14
Predicted octanol/water partition coefficient (QPlogPo/w)	3.811
Predicted aqueous solubility (QPlogS)	-4.907
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.65
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.676
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1829.7
Predicted brain/blood partition coefficient (QPlogBB)	-0.396
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	950.497
Predicted skin permeability, log Kp (QPlogKp)	-2.066
PM3 calculated ionization potential (IP(ev))	9.118
PM3 calculated electron affinity (EA(eV))	0.88
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.529
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	62.816
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names